GENERAL INFO

Title: 000154774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -543.925610608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8046 0.6570 0.0442 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6654 -73.6926 -69.9140 -12.5821 -0.8288 0.0127

JOB |

Energies

Energy Value Units
SCF Done: -543.925614290 Eh
Zero-point correction 0.140886 Eh
Thermal correction to Energy 0.150788 Eh
Thermal correction to Enthalpy 0.151732 Eh
Thermal correction to Gibbs Free Energy 0.105339 Eh
Sum of electronic and zero-point Energies -543.784728 Eh
Sum of electronic and thermal Energies -543.774826 Eh
Sum of electronic and thermal Enthalpies -543.773882 Eh
Sum of electronic and thermal Free Energies -543.820276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7292 -0.8361 0.0263 1.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8126 -76.3586 -69.9323 -12.0805 0.1103 -0.0567

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